#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019010.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2019010_Fobs loop_ _publ_author_name 'Scholz, Stefan' 'Vitze, Hannes' 'Bolte, Michael' 'Lerner, Hans-Wolfram' _publ_section_title ; An approach to creating novel anions: silylated triel compounds with --CH~2~-- and --O-- linkers, [InCl~2~{O(HO)Si(t-Bu)~2~}]~2~ and Li[B(CH~2~SiMe~3~)~4~] ; _journal_coeditor_code WQ3030 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 569 _journal_page_last 572 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.689 _cell_angle_gamma 90.000 _cell_length_a 8.3467 _cell_length_b 10.4530 _cell_length_c 16.7393 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8236 _[local]_cod_data_source_file wq3030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa630 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.70 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 73276.82 52796.76 560.61 o 3 0 0 12493.06 11054.66 214.18 o 4 0 0 1716.00 1515.44 107.74 o 5 0 0 6956.36 7995.87 171.17 o 6 0 0 211.35 153.03 80.66 o 7 0 0 524.19 468.42 98.90 o 8 0 0 3067.52 3564.67 319.65 o 9 0 0 2430.94 2342.18 179.67 o 10 0 0 577.54 705.42 98.87 o 2 1 0 1637.68 2161.70 202.64 o 3 1 0 3531.58 3213.70 95.69 o 4 1 0 283.99 331.40 61.10 o 5 1 0 926.97 990.87 73.16 o 6 1 0 1703.26 2041.02 134.80 o 7 1 0 1820.94 1553.48 70.02 o 8 1 0 1689.61 1787.39 175.49 o 9 1 0 153.03 240.55 63.38 o 10 1 0 1030.78 1028.74 76.17 o 0 2 0 20236.37 21119.79 582.69 o 1 2 0 2314.88 1831.43 284.36 o 2 2 0 3762.85 3296.78 222.69 o 3 2 0 6247.56 4973.22 358.01 o 4 2 0 1795.22 2044.23 117.75 o 5 2 0 2772.20 3006.27 88.75 o 6 2 0 5648.33 5305.26 328.38 o 7 2 0 81.78 16.11 51.50 o 8 2 0 3760.88 4277.37 92.46 o 9 2 0 1494.65 1520.43 113.09 o 1 3 0 463.92 314.98 98.94 o 2 3 0 13598.51 13008.57 326.39 o 3 3 0 1077.55 959.39 67.84 o 4 3 0 18859.34 18031.24 971.11 o 5 3 0 6004.67 6047.46 196.36 o 6 3 0 1755.93 1827.64 69.47 o 7 3 0 7765.46 7883.69 396.93 o 8 3 0 244.03 212.30 50.11 o 9 3 0 2129.04 1812.04 87.05 o 0 4 0 23.04 25.06 141.00 o 1 4 0 312.70 373.64 83.12 o 2 4 0 5415.12 5608.23 460.55 o 3 4 0 1019.97 964.07 63.55 o 4 4 0 1161.51 1162.22 136.00 o 5 4 0 2231.05 2509.94 120.05 o 6 4 0 311.56 339.51 68.57 o 7 4 0 2613.00 2500.66 96.90 o 8 4 0 57.54 -13.86 72.45 o 9 4 0 1099.15 914.52 118.66 o 1 5 0 38468.88 41012.28 424.65 o 2 5 0 9430.59 8961.76 522.44 o 3 5 0 9311.96 9484.34 145.64 o 4 5 0 16904.26 17481.79 776.50 o 5 5 0 11.33 -50.29 80.77 o 6 5 0 2600.43 2732.45 121.07 o 7 5 0 1892.15 1974.79 92.45 o 8 5 0 113.53 101.50 87.62 o 9 5 0 1651.56 1603.67 109.59 o 0 6 0 4279.74 4846.98 201.77 o 1 6 0 1195.02 1408.38 86.22 o 2 6 0 1145.84 1834.77 130.37 o 3 6 0 1843.40 1714.27 97.77 o 4 6 0 1376.82 1444.92 64.40 o 5 6 0 519.20 622.49 74.10 o 6 6 0 2115.64 2464.32 109.73 o 7 6 0 229.15 -35.16 74.93 o 8 6 0 1030.84 1087.59 104.66 o 1 7 0 92.35 84.95 71.37 o 2 7 0 2613.77 2976.23 118.17 o 3 7 0 546.33 497.68 74.88 o 4 7 0 3025.28 2796.29 197.81 o 5 7 0 1393.45 1621.88 92.65 o 6 7 0 946.85 1015.90 89.46 o 7 7 0 1621.79 1730.23 131.46 o 8 7 0 3.06 -42.45 81.97 o 0 8 0 4097.35 4520.53 203.47 o 1 8 0 2522.18 2375.22 101.58 o 2 8 0 406.30 424.71 83.73 o 3 8 0 8075.81 7918.21 289.88 o 4 8 0 1729.02 1983.83 85.18 o 5 8 0 5335.47 4795.05 197.52 o 6 8 0 4286.70 4129.71 104.93 o 7 8 0 1207.44 1195.77 99.26 o 1 9 0 12.45 -8.32 97.36 o 2 9 0 383.22 423.64 100.82 o 3 9 0 0.12 -77.70 77.70 o 4 9 0 1295.52 1470.53 117.25 o 5 9 0 285.17 299.76 74.25 o 6 9 0 345.97 363.12 95.49 o 7 9 0 252.69 360.64 88.73 o 0 10 0 7901.93 7508.71 222.33 o 1 10 0 359.68 370.55 100.57 o 2 10 0 3888.62 4178.30 299.63 o 3 10 0 3035.00 3340.14 111.18 o 4 10 0 112.25 144.18 88.44 o 5 10 0 3067.66 2858.38 102.37 o 6 10 0 924.57 884.82 93.57 o 1 11 0 1695.63 1943.61 123.98 o 2 11 0 730.00 741.49 127.93 o 3 11 0 382.35 377.01 114.10 o 4 11 0 987.52 916.84 82.29 o 5 11 0 410.37 98.02 179.43 o 0 12 0 614.63 591.23 157.22 o 1 12 0 1.47 -69.77 107.39 o 2 12 0 243.63 278.58 95.51 o 3 12 0 352.79 384.79 121.31 o -10 1 1 1113.80 1204.27 124.88 o -9 1 1 1369.41 1240.38 97.95 o -8 1 1 10023.73 10218.29 750.31 o -7 1 1 820.16 802.15 96.02 o -6 1 1 11738.61 11602.45 471.89 o -5 1 1 6314.35 5492.57 612.79 o -4 1 1 276.92 374.56 67.26 o -3 1 1 6796.19 5307.69 429.52 o -2 1 1 14394.53 12698.63 610.58 o 1 1 1 3170.04 2657.00 161.89 o 2 1 1 19780.96 17448.27 715.69 o 3 1 1 11156.47 9574.16 283.92 o 4 1 1 271.52 369.40 67.00 o 5 1 1 4715.29 5182.27 390.24 o 6 1 1 1205.73 1252.63 76.41 o 7 1 1 85.00 130.96 66.94 o 8 1 1 1624.10 1611.59 195.79 o 9 1 1 2761.16 2786.44 143.88 o -9 2 1 759.86 701.50 83.07 o -8 2 1 732.82 810.98 78.54 o -7 2 1 768.73 658.64 64.58 o -6 2 1 873.33 981.75 60.60 o -5 2 1 850.20 770.80 65.19 o -4 2 1 8423.90 7691.88 271.18 o -3 2 1 494.88 1066.18 196.07 o -2 2 1 3516.89 3029.22 97.47 o -1 2 1 10904.16 10350.04 400.19 o 0 2 1 4529.81 3977.09 390.10 o 1 2 1 6013.44 5753.99 206.53 o 2 2 1 9058.63 8429.11 167.13 o 3 2 1 121.02 157.69 44.47 o 4 2 1 10493.53 9906.44 565.86 o 5 2 1 4705.43 4515.59 251.15 o 6 2 1 676.20 693.32 72.46 o 7 2 1 5987.79 5999.79 341.18 o 8 2 1 874.53 896.90 68.64 o 9 2 1 1331.66 1148.71 59.14 o -9 3 1 649.39 692.70 58.73 o -8 3 1 840.47 955.82 58.03 o -7 3 1 840.73 570.34 60.52 o -6 3 1 940.41 986.07 62.65 o -5 3 1 6.12 36.77 54.54 o -4 3 1 71.93 104.21 63.61 o -3 3 1 56.35 103.06 76.76 o -2 3 1 6006.14 5408.54 377.45 o -1 3 1 3137.49 2724.35 145.70 o 0 3 1 19738.73 22750.29 1399.44 o 1 3 1 5168.36 5006.80 180.58 o 2 3 1 4489.16 4624.11 157.30 o 3 3 1 2427.74 2340.22 97.83 o 4 3 1 146.17 50.89 66.16 o 5 3 1 969.37 1141.68 111.11 o 6 3 1 878.68 975.27 69.75 o 7 3 1 415.48 87.69 50.81 o 8 3 1 552.00 674.95 84.77 o 9 3 1 1678.69 1721.29 101.13 o -9 4 1 2871.15 2161.74 273.50 o -8 4 1 170.82 203.17 67.34 o -7 4 1 5180.31 5180.94 203.00 o -6 4 1 2870.43 2805.48 121.48 o -5 4 1 2216.13 2250.56 225.67 o -4 4 1 18541.06 15457.13 344.33 o -3 4 1 2734.22 2610.67 87.01 o -2 4 1 14928.54 13448.29 715.33 o -1 4 1 10527.38 9990.85 203.10 o 0 4 1 646.45 651.05 94.14 o 1 4 1 14056.88 13905.21 266.05 o 2 4 1 11174.30 10387.22 1069.08 o 3 4 1 2849.57 2899.85 107.36 o 4 4 1 16618.38 16750.77 718.15 o 5 4 1 2903.27 2659.40 118.35 o 6 4 1 602.53 685.87 84.68 o 7 4 1 4566.34 4704.57 111.57 o 8 4 1 613.34 656.35 78.67 o 9 4 1 1450.42 1187.50 175.34 o -9 5 1 64.13 238.32 93.87 o -8 5 1 33.02 47.39 71.47 o -7 5 1 822.58 474.95 114.64 o -6 5 1 333.00 379.17 164.91 o -5 5 1 2026.64 2035.45 152.81 o -4 5 1 168.61 193.44 67.49 o -3 5 1 4242.44 4169.40 109.23 o -2 5 1 1801.42 2230.64 111.91 o -1 5 1 2803.80 2921.66 295.97 o 0 5 1 2010.34 2250.07 126.23 o 1 5 1 0.98 20.15 95.53 o 2 5 1 1442.52 2294.62 115.76 o 3 5 1 13.70 -67.21 67.21 o 4 5 1 648.82 761.50 83.50 o 5 5 1 165.91 213.02 62.07 o 6 5 1 984.18 1117.47 91.83 o 7 5 1 448.93 462.45 106.03 o 8 5 1 501.53 583.17 104.15 o 9 5 1 94.16 124.84 74.46 o -8 6 1 16.35 107.03 77.68 o -7 6 1 3611.17 3657.17 236.91 o -6 6 1 2408.06 2192.14 191.17 o -5 6 1 1078.39 1148.94 90.60 o -4 6 1 11659.45 10945.00 434.52 o -3 6 1 1313.66 1345.73 83.88 o -2 6 1 10364.35 11190.96 476.02 o -1 6 1 5683.34 6143.00 127.15 o 0 6 1 216.50 280.63 92.29 o 1 6 1 6389.46 6271.57 521.52 o 2 6 1 4498.07 4548.08 273.88 o 3 6 1 1597.24 1785.99 106.93 o 4 6 1 4797.30 4966.89 146.42 o 5 6 1 753.62 776.74 80.12 o 6 6 1 866.37 792.42 81.56 o 7 6 1 2071.10 2044.26 121.24 o 8 6 1 68.43 115.42 104.53 o -8 7 1 1346.89 1267.55 97.89 o -7 7 1 319.24 237.70 108.48 o -6 7 1 1717.17 1632.12 111.57 o -5 7 1 3814.35 3632.72 101.76 o -4 7 1 365.38 394.26 54.77 o -3 7 1 4177.89 4239.79 128.97 o -2 7 1 1288.26 1439.79 196.03 o -1 7 1 790.92 936.68 98.19 o 0 7 1 5216.53 5694.87 630.28 o 1 7 1 1558.81 1703.66 132.79 o 2 7 1 105.69 -18.81 92.82 o 3 7 1 4454.00 4638.49 134.74 o 4 7 1 4772.05 4857.92 161.55 o 5 7 1 2919.20 2814.08 153.08 o 6 7 1 6317.52 6790.23 128.48 o 7 7 1 335.35 157.74 70.77 o 8 7 1 4044.84 4008.51 384.47 o -7 8 1 80.36 61.15 96.16 o -6 8 1 216.74 300.21 89.08 o -5 8 1 88.15 110.55 72.41 o -4 8 1 139.25 188.61 67.93 o -3 8 1 44.36 124.14 82.44 o -2 8 1 106.13 105.45 71.17 o -1 8 1 238.63 250.38 86.56 o 0 8 1 124.22 145.60 80.13 o 1 8 1 57.80 -11.52 101.34 o 2 8 1 377.84 452.28 76.77 o 3 8 1 25.39 77.17 101.07 o 4 8 1 16.88 8.93 54.41 o 5 8 1 32.97 96.16 112.30 o 6 8 1 280.11 131.24 93.78 o 7 8 1 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